Found 1 result

Search term: BSSCPLRQUUGNAR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-(beta-D-Allopyranosyloxy)-4a,5-dimethyl-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3-yl (2E)-6-hydroxy-2,6-dimethyl-2,7-octadienoate | C28H40O12

6-(β-D-Allopyranosyloxy)-4a,5-dimethyl-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3-yl (2E)-6-hydroxy-2,6-dimethyl-2,7-octadienoate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID4477677

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-6-Hydroxy-2,6-diméthyl-2,7-octadiénoate de 6-(β-D-allopyranosyloxy)-4a,5-diméthyl-1-oxo-5-vinyl-4,4a,5,6-tétrahydro-1H,3H-pyrano[3,4-c]pyran-3-yle [French] [ACD/IUPAC Name]
2,7-Octadienoic acid, 6-hydroxy-2,6-dimethyl-, 6-(β-D-allopyranosyloxy)-5-ethenyl-4,4a,5,6-tetrahydro-4a,5-dimethyl-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester, (2E)- [ACD/Index Name]
6-(β-D-Allopyranosyloxy)-4a,5-dimethyl-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3-yl (2E)-6-hydroxy-2,6-dimethyl-2,7-octadienoate [ACD/IUPAC Name]
6-(β-D-Allopyranosyloxy)-4a,5-dimethyl-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3-yl-(2E)-6-hydroxy-2,6-dimethyl-2,7-octadienoat [German] [ACD/IUPAC Name]
Menthiafolin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 769.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.8±6.0 kJ/mol
Flash Point: 248.4±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.90
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.90
Polar Surface Area: 181 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 422.9±5.0 cm3

Click to predict properties on the Chemicalize site


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